6-ethenyl-8-hydroxy-7-methylnonan-4-one

C12H22O2 — CID 90896067

IUPAC6-ethenyl-8-hydroxy-7-methylnonan-4-one
SMILESC=CC(CC(=O)CCC)C(C)C(C)O
InChIInChI=1S/C12H22O2/c1-5-7-12(14)8-11(6-2)9(3)10(4)13/h6,9-11,13H,2,5,7-8H2,1,3-4H3
InChIKeyGYLHOGNBPBWAMS-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.56
Rot. Bonds7

About 6-ethenyl-8-hydroxy-7-methylnonan-4-one

6-ethenyl-8-hydroxy-7-methylnonan-4-one (PubChem CID 90896067) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 6-ethenyl-8-hydroxy-7-methylnonan-4-one.

Molecular Properties

Compound Name6-ethenyl-8-hydroxy-7-methylnonan-4-one
PubChem CID90896067
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name6-ethenyl-8-hydroxy-7-methylnonan-4-one
SMILESC=CC(CC(=O)CCC)C(C)C(C)O
InChIInChI=1S/C12H22O2/c1-5-7-12(14)8-11(6-2)9(3)10(4)13/h6,9-11,13H,2,5,7-8H2,1,3-4H3
InChIKeyGYLHOGNBPBWAMS-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-8-hydroxy-7-methylnonan-4-one?
The IUPAC name of 6-ethenyl-8-hydroxy-7-methylnonan-4-one (CID 90896067) is 6-ethenyl-8-hydroxy-7-methylnonan-4-one.
What is the SMILES notation for 6-ethenyl-8-hydroxy-7-methylnonan-4-one?
The canonical SMILES for 6-ethenyl-8-hydroxy-7-methylnonan-4-one is C=CC(CC(=O)CCC)C(C)C(C)O.
What is the InChIKey of 6-ethenyl-8-hydroxy-7-methylnonan-4-one?
The InChIKey is GYLHOGNBPBWAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-7-12(14)8-11(6-2)9(3)10(4)13/h6,9-11,13H,2,5,7-8H2,1,3-4H3.
What are the key properties of 6-ethenyl-8-hydroxy-7-methylnonan-4-one?
6-ethenyl-8-hydroxy-7-methylnonan-4-one has a molecular weight of 198.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-8-hydroxy-7-methylnonan-4-one is sourced from PubChem (CID 90896067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).